[3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C16H22N4O3S — CID 119486052

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCC(CN)C3)sc2n1
InChIInChI=1S/C16H22N4O3S/c1-9-12-14(23-3)18-11(8-22-2)19-15(12)24-13(9)16(21)20-5-4-10(6-17)7-20/h10H,4-8,17H2,1-3H3
InChIKeyTZXVJNLUXSDCMM-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.58
Rot. Bonds5

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 119486052) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID119486052
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCC(CN)C3)sc2n1
InChIInChI=1S/C16H22N4O3S/c1-9-12-14(23-3)18-11(8-22-2)19-15(12)24-13(9)16(21)20-5-4-10(6-17)7-20/h10H,4-8,17H2,1-3H3
InChIKeyTZXVJNLUXSDCMM-UHFFFAOYSA-N
XLogP1.58
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 119486052) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is COCc1nc(OC)c2c(C)c(C(=O)N3CCC(CN)C3)sc2n1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is TZXVJNLUXSDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-9-12-14(23-3)18-11(8-22-2)19-15(12)24-13(9)16(21)20-5-4-10(6-17)7-20/h10H,4-8,17H2,1-3H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 350.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 119486052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).